| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4590730
Max Phase: Preclinical
Molecular Formula: C21H22FN5O2
Molecular Weight: 395.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)c1ccc(NC(=O)c2c(-c3ccoc3)ncnc2N2CC[C@H](F)C2)cn1
Standard InChI: InChI=1S/C21H22FN5O2/c1-13(2)17-4-3-16(9-23-17)26-21(28)18-19(14-6-8-29-11-14)24-12-25-20(18)27-7-5-15(22)10-27/h3-4,6,8-9,11-13,15H,5,7,10H2,1-2H3,(H,26,28)/t15-/m0/s1
Standard InChI Key: PHJIONDJTFISBV-HNNXBMFYSA-N
Associated Targets(Human)
Sodium channel protein type I alpha subunit 483 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 395.44 | Molecular Weight (Monoisotopic): 395.1758 | AlogP: 4.06 | #Rotatable Bonds: 5 |
| Polar Surface Area: 84.15 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.77 | CX LogP: 3.32 | CX LogD: 3.32 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.70 | Np Likeness Score: -1.11 |
References
| 1. Miyazaki T, Kawasaki M, Suzuki A, Ito Y, Imanishi A, Maru T, Kawamoto T, Koike T.. (2019) Discovery of novel 4-phenyl-2-(pyrrolidinyl)nicotinamide derivatives as potent Nav1.1 activators., 29 (6): [PMID:30704812] [10.1016/j.bmcl.2019.01.023] |
Source
Source(1):